Information card for entry 2012294

Structure parameters

• Chemical name: 1,2-Dimethoxy-9H-xanthen-9-one
• Formula: C15 H12 O4
• Calculated formula: C15 H12 O4
• SMILES: O1c2ccc(OC)c(OC)c2C(=O)c2ccccc12
• Title of publication: Naturally occurring 1,2,8-trimethoxyxanthone and biphenyl ether intermediates leading to 1,2-dimethoxyxanthone
• Authors of publication: Gales, Luis; Sousa, Maria Emilia de; Pinto, Madalena M. M.; Kijjoa, Anake; Damas, Ana M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1319 - 1323
• a: 4.953 ± 0.002 Å
• b: 13.93 ± 0.006 Å
• c: 17.67 ± 0.008 Å
• α: 90°
• β: 97.23 ± 0.06°
• γ: 90°
• Cell volume: 1209.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes